A recently proposed order-N method for tight-binding molecular dynamics is implemented on parallel machines. The Fortran code, written for the parallel computer CM-5, uses a general message passing library, being therefore highly portable. The main subjects of this implementation, which are matrix p
A parallel implementation of tight-binding molecular dynamics
β Scribed by Luciano Colombo; William Sawyer
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 359 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0921-5107
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π SIMILAR VOLUMES
The empirical tight-binding molecular dynamic simulations of Cu O are performed. It is shown that the atomic and electronic 4 structure can be calculated reasonably with this kind of TB model and repulsive potentials used in this paper. The calculated structures are in good agreement with the result
This paper describes a parallel algorithm for Molecular Dynamics simulation of a lipid membrane using the isothermalisobaric ensemble. A message-passing paradigm is adopted for interprocessor communications using PVM3 (Parallel Virtual Machine). A data decomposition technique is employed for the par